2,3-Dimethyl-2,3-dinitrobutane
Basic information
- CAS
3964-18-9- Standard SMILES
CC(C)([N+](=O)[O-])C(C)(C)[N+](=O)[O-]- InChIKey
DWCLXOREGBLXTD-UHFFFAOYSA-N- Molecular formula
- C6H12N2O4
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.07970686
Names & identifiers
- Preferred name
- 2,3-Dimethyl-2,3-dinitrobutane
- IUPAC
- 2,3-dimethyl-2,3-dinitrobutane
- English name
- 2,3-Dimethyl-2,3-dinitrobutane
- Molecular formula
- C6H12N2O4
- Molecular weight
- 176.17
Names & synonyms
2,3-Dimethyl-2,3-dinitrobutane3964-18-9DTXSID4063248RefChem:81814DTXCID3039664223-569-9Butane, 2,3-dimethyl-2,3-dinitro-2,3-Dimethyl-2,3-dinitro-n-butanedmdnb2,3-dimethyl-2,3-dinitro-butaneMFCD00007392CCRIS 7440
Show more names
C6H12N2O4TIMTEC-BB SBB008538Dimethyl-2,3-dinitrobutane2,3-dimetnyl-2,3-dinitrobutane2,3-Dinitro-2,3-dimethylbutaneButane,2,3-dimethyl-2,3-dinitro-2,3-Dimethyl-2,3-dinitrobutane>
NSC 1156EINECS 223-569-9AI3-61624SCHEMBL186676NSC1156Butane,3-dimethyl-2,3-dinitro-NSC-1156SBB008538
Database identifiers
- CAS
3964-18-9- PubChem CID
- 77577
- DTXSID
DTXSID4063248- EC Number
- 223-569-9
- Nikkaji
- J149.892D
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Melting point
- 214 · 214-215 °C (dec.) (lit.)
- Boiling point
- 257.77 °C · 257.77°C (rough estimate)
- Density
- 1.1857 · 1.1857 (estimate)
- vapor pressure
- 128 hPa · 128 hPa (96 mm Hg)
- refractive index
- 1.466 · 1.4660 (estimate)
- storage temp.
- Freeze (<-10 °C)
- form
- powder to crystal
- color
- White to Almost white
- InChI
- InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3
- InChIKey
- DWCLXOREGBLXTD-UHFFFAOYSA-N
- SMILES
- CC(C)([N+]([O-])=O)C(C)([N+]([O-])=O)C
- CAS DataBase Reference
- 3964 · 3964-18-9(CAS DataBase Reference)
- EPA Substance Registry System
- 2 · Butane, 2,3-dimethyl-2,3-dinitro- (3964-18-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300 (87%): Fatal if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 21-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30082
Hazard Classes and CategoriesAcute Tox. 2 (87%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- EJ9943333
- ridadr
- UN 2811 6.1/PG 2
- hs_code
- 29042090
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- hazard_class
- 4.1/6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButane, 2,3-dimethyl-2,3-dinitro-: ACTIVE
Applications
Description2,3-Dimethyl-2,3-dinitrobutane (DMNB), a nitroalkane compound used as a propellant, foaming agent and explosives detector, is an important additive component in the manufacture of explosives, and the product has been used to develop a rapid square-wave voltammetry measurement protocol for tagging on unmodified carbon fibre electrodes (DMNB Explosives).
Uses2,3-Dimethyl-2,3-dinitrobutane (DMNB) is an additive required for commercial plastic explosives. The product has been used to develop a fast, square-wave voltammetric measurement protocol of taggant (DMNB explosive) at an unmodified carbon fiber electrode. This protocol used a phosphate buffer solution at pH 7.0.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
3 records
Compound notes
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